GENERAL INFO

Title: 000154009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 4 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1028.89734602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5134 -2.5317 -2.5346 5.0177

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6026 -122.4069 -145.3043 -0.3372 4.0184 3.0481

JOB |

Energies

Energy Value Units
SCF Done: -1028.89728909 Eh
Zero-point correction 0.353694 Eh
Thermal correction to Energy 0.375333 Eh
Thermal correction to Enthalpy 0.376277 Eh
Thermal correction to Gibbs Free Energy 0.299821 Eh
Sum of electronic and zero-point Energies -1028.543595 Eh
Sum of electronic and thermal Energies -1028.521956 Eh
Sum of electronic and thermal Enthalpies -1028.521012 Eh
Sum of electronic and thermal Free Energies -1028.597468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9072 3.8417 1.4039 5.0181

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3334 -122.2162 -144.3675 -3.8977 -2.4439 -3.0974

Report data Creative Commons License
This HTML file Creative Commons License